{3-[(2-bromophenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 91634
• Molecular Formular: C13H11BBrNO3
• Molecular Mass: 319.94634
• Monoisotopic Mass: 319.00153562
• SMILES: B(c1cc(ccc1)C(=O)Nc1ccccc1Br)(O)O
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)Nc1ccccc1Br
• InChI: InChI=1S/C13H11BBrNO3/c15-11-6-1-2-7-12(11)16-13(17)9-4-3-5-10(8-9)14(18)19/h1-8,18-19H,(H,16,17)
• InChIKey: NNXAOPXQCCLTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-bromophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(2-bromophenyl)carbamoyl]phenylboronic acid
• Synonyms: 3-Borono-N-(2-bromophenyl)benzamide; 3-[(2-Bromophenyl)carbamoyl]benzeneboronic acid 98%; 3-(2-Bromophenylcarbamoyl)phenylboronic acid; 3-(2-Bromophenylcarbamoyl)benzeneboronic acid; 3-(2-溴苯基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 874288-30-9
• MDL Number: MFCD09027206
• PubChem SID: 162078333
• PubChem CID: 44119692

CALCULATED PROPERTIES

• Acid pKa: 8.599119
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4871564
• LogD (pH = 7.4): 3.461016
• Log P: 3.4875
• Molar Refractivity: 73.7598 cm^3
• Polarizability: 28.927141 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-255°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%